3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid

C17H15F3N4O6S2 — CID 130345049

IUPAC3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cc(C(=O)O)cc(S(=O)(=O)c3csc(CN)n3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4O4S2.C2HF3O2/c1-19-7-11(6-17-19)9-2-10(15(20)21)4-12(3-9)25(22,23)14-8-24-13(5-16)18-14;3-2(4,5)1(6)7/h2-4,6-8H,5,16H2,1H3,(H,20,21);(H,6,7)
InChIKeyBQSHODLDWKOUBF-UHFFFAOYSA-N
MW492.46 g/mol
LogP2.17
Rot. Bonds5

About 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid

3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 130345049) has the molecular formula C17H15F3N4O6S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID130345049
Molecular FormulaC17H15F3N4O6S2
Molecular Weight492.46 g/mol
Exact Mass492.04
IUPAC Name3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cc(C(=O)O)cc(S(=O)(=O)c3csc(CN)n3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4O4S2.C2HF3O2/c1-19-7-11(6-17-19)9-2-10(15(20)21)4-12(3-9)25(22,23)14-8-24-13(5-16)18-14;3-2(4,5)1(6)7/h2-4,6-8H,5,16H2,1H3,(H,20,21);(H,6,7)
InChIKeyBQSHODLDWKOUBF-UHFFFAOYSA-N
XLogP2.17
TPSA165.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 130345049) is 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cn1cc(-c2cc(C(=O)O)cc(S(=O)(=O)c3csc(CN)n3)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BQSHODLDWKOUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S2.C2HF3O2/c1-19-7-11(6-17-19)9-2-10(15(20)21)4-12(3-9)25(22,23)14-8-24-13(5-16)18-14;3-2(4,5)1(6)7/h2-4,6-8H,5,16H2,1H3,(H,20,21);(H,6,7).
What are the key properties of 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid?
3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-1,3-thiazol-4-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130345049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).